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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:34:59 UTC

Update Date

2022-03-07 02:54:33 UTC

HMDB ID

HMDB0035575

Secondary Accession Numbers

HMDB35575

Metabolite Identification

Common Name

4,6-Nonadecanedione

Description

4,6-Nonadecanedione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. 4,6-Nonadecanedione has been detected, but not quantified in, fats and oils. This could make 4,6-nonadecanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,6-Nonadecanedione.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0035575
     RDKit          3D
4,6-Nonadecanedione
 57 56  0  0  0  0  0  0  0  0999 V2000
    5.8340    0.1123    2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363   -0.8045    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -1.7433    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -0.8814   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -1.7132   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -0.8060   -2.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    0.1802   -1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.5131   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    0.4221   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    1.2818   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    2.2459   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.4521   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.5338   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.1909   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -1.4017    0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    0.5703    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.2890    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -1.4971    1.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5381    0.2888    2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8278    0.1969    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1264   -1.2393    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504    0.4403    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.4164    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    1.0142    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -0.1943    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448   -1.3616    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -2.3315    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -2.4108   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1134   -0.2493   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -0.2594   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -2.3187   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -2.4739   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.4012   -3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -0.2938   -3.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    0.8834   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    0.8831   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -1.1689   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -1.1943   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2072    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    1.0001    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    0.6440   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    1.9462   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1759    2.8875   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4021    2.2130    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -0.1976   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    1.0212   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    1.2837    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140    1.1549   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364    1.3867    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818   -0.1832    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    0.7193    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6606    0.7343    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4083   -1.5708    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9463   -1.8632    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1744   -1.3036    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  2  0
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 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
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 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
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 21 55  1  0
 21 56  1  0
 21 57  1  0
M  END


  Mrv0541 05061308342D          

 21 20  0  0  0  0            999 V2000
   -8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 16 14  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035575

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)CC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(21)17-18(20)15-4-2/h3-17H2,1-2H3

> <INCHI_KEY>
ASSQAPAKOQZNJP-UHFFFAOYSA-N

> <FORMULA>
C19H36O2

> <MOLECULAR_WEIGHT>
296.4879

> <EXACT_MASS>
296.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.00172024676201

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonadecane-4,6-dione

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
7.064029451000001

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.812658826134702

> <JCHEM_PKA_STRONGEST_BASIC>
-7.189081185467565

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
90.55579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonadecane-4,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035575
     RDKit          3D
4,6-Nonadecanedione
 57 56  0  0  0  0  0  0  0  0999 V2000
    5.8340    0.1123    2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363   -0.8045    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -1.7433    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -0.8814   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -1.7132   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -0.8060   -2.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    0.1802   -1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.5131   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    0.4221   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    1.2818   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    2.2459   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.4521   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.5338   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.1909   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -1.4017    0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    0.5703    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.2890    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -1.4971    1.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5381    0.2888    2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8278    0.1969    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1264   -1.2393    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504    0.4403    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.4164    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    1.0142    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -0.1943    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448   -1.3616    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -2.3315    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -2.4108   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1134   -0.2493   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -0.2594   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -2.3187   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -2.4739   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.4012   -3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5633    0.8831   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7921   -0.1976   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    1.0212   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    1.2837    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3364    1.3867    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818   -0.1832    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    0.7193    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6606    0.7343    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4083   -1.5708    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9463   -1.8632    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1744   -1.3036    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 12 13  1  0
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 14 15  2  0
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 19 20  1  0
 20 21  1  0
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  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
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 13 47  1  0
 13 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -15.194   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.813   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.479   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.526   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.193   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.859   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.525   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.192   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.858   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.524   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.191   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.857   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.523   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.145   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.811   8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.478   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.812   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.144   8.002   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.812   6.462   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.144   6.462   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   15                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   16                                                       
CONECT   15    4   18                                                       
CONECT   16   14   19                                                       
CONECT   17   18   19                                                       
CONECT   18   15   17   20                                                  
CONECT   19   16   17   21                                                  
CONECT   20   18                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0035575
HETATM    1  C1  UNL     1       5.834   0.112   2.013  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.836  -0.804   1.367  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.074  -1.743   0.443  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.363  -0.881  -0.586  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.567  -1.713  -1.555  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.906  -0.806  -2.551  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.002   0.180  -1.888  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.926  -0.513  -1.116  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.967   0.422  -0.413  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.286   1.282  -1.424  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.698   2.246  -0.782  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.735   1.452  -0.052  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.535   0.534  -0.935  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.497  -0.191  -0.067  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.401  -1.402   0.077  1.00  0.00           O  
HETATM   16  C15 UNL     1      -4.569   0.570   0.622  1.00  0.00           C  
HETATM   17  C16 UNL     1      -5.459  -0.289   1.410  1.00  0.00           C  
HETATM   18  O2  UNL     1      -5.309  -1.497   1.381  1.00  0.00           O  
HETATM   19  C17 UNL     1      -6.538   0.289   2.244  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.828   0.197   1.490  1.00  0.00           C  
HETATM   21  C19 UNL     1      -8.126  -1.239   1.187  1.00  0.00           C  
HETATM   22  H1  UNL     1       6.150   0.440   3.006  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.848  -0.416   2.127  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.625   1.014   1.384  1.00  0.00           H  
HETATM   25  H4  UNL     1       7.499  -0.194   0.729  1.00  0.00           H  
HETATM   26  H5  UNL     1       7.445  -1.362   2.098  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.348  -2.332   1.048  1.00  0.00           H  
HETATM   28  H7  UNL     1       6.828  -2.411  -0.025  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.113  -0.249  -1.090  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.638  -0.259  -0.005  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.791  -2.319  -1.050  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.219  -2.474  -2.065  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.246  -1.401  -3.250  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.654  -0.294  -3.211  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.519   0.883  -1.187  1.00  0.00           H  
HETATM   36  H15 UNL     1       2.563   0.883  -2.661  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.298  -1.169  -1.774  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.347  -1.194  -0.336  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.229  -0.207   0.111  1.00  0.00           H  
HETATM   40  H19 UNL     1       1.499   1.000   0.371  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.166   0.644  -2.204  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.008   1.946  -1.971  1.00  0.00           H  
HETATM   43  H22 UNL     1      -0.106   2.898  -0.111  1.00  0.00           H  
HETATM   44  H23 UNL     1      -1.176   2.888  -1.541  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.340   0.852   0.791  1.00  0.00           H  
HETATM   46  H25 UNL     1      -2.402   2.213   0.447  1.00  0.00           H  
HETATM   47  H26 UNL     1      -1.792  -0.198  -1.361  1.00  0.00           H  
HETATM   48  H27 UNL     1      -3.050   1.021  -1.758  1.00  0.00           H  
HETATM   49  H28 UNL     1      -4.012   1.284   1.306  1.00  0.00           H  
HETATM   50  H29 UNL     1      -5.114   1.155  -0.161  1.00  0.00           H  
HETATM   51  H30 UNL     1      -6.336   1.387   2.429  1.00  0.00           H  
HETATM   52  H31 UNL     1      -6.582  -0.183   3.251  1.00  0.00           H  
HETATM   53  H32 UNL     1      -7.668   0.719   0.514  1.00  0.00           H  
HETATM   54  H33 UNL     1      -8.661   0.734   1.994  1.00  0.00           H  
HETATM   55  H34 UNL     1      -7.408  -1.571   0.387  1.00  0.00           H  
HETATM   56  H35 UNL     1      -7.946  -1.863   2.094  1.00  0.00           H  
HETATM   57  H36 UNL     1      -9.174  -1.304   0.812  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   15   16
CONECT   16   17   49   50
CONECT   17   18   18   19
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   55   56   57
END

HMDB0035575
     RDKit          3D
4,6-Nonadecanedione
 57 56  0  0  0  0  0  0  0  0999 V2000
    5.8340    0.1123    2.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363   -0.8045    1.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -1.7433    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -0.8814   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -1.7132   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -0.8060   -2.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    0.1802   -1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.5131   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    0.4221   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    1.2818   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    2.2459   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.4521   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    0.5338   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.1909   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -1.4017    0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    0.5703    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -0.2890    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -1.4971    1.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5381    0.2888    2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8278    0.1969    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1264   -1.2393    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504    0.4403    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.4164    2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    1.0142    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -0.1943    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448   -1.3616    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475   -2.3315    1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285   -2.4108   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1134   -0.2493   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -0.2594   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -2.3187   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -2.4739   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -1.4012   -3.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -0.2938   -3.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    0.8834   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    0.8831   -2.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -1.1689   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -1.1943   -0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2072    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994    1.0001    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    0.6440   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    1.9462   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    2.8984   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759    2.8875   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    0.8523    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021    2.2130    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -0.1976   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501    1.0212   -1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    1.2837    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140    1.1549   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364    1.3867    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818   -0.1832    3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    0.7193    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6606    0.7343    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4083   -1.5708    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9463   -1.8632    2.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1744   -1.3036    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 21 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₃₆O₂

Average Molecular Weight

296.4879

Monoisotopic Molecular Weight

296.271530396

IUPAC Name

nonadecane-4,6-dione

Traditional Name

nonadecane-4,6-dione

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)CC(=O)CCC

InChI Identifier

InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-16-19(21)17-18(20)15-4-2/h3-17H2,1-2H3

InChI Key

ASSQAPAKOQZNJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-diketones

Alternative Parents

Substituents

1,3-diketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035575)
Cell membrane (HMDB: HMDB0035575)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035575)

Source

Exogenous

Exogenous (HMDB: HMDB0035575)

Food

Food (HMDB: HMDB0035575)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035575)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0002 g/L	ALOGPS
logP	6.66	ALOGPS
logP	7.06	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	90.56 m³·mol⁻¹	ChemAxon
Polarizability	39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.92	30932474
DeepCCS	[M-H]-	178.257	30932474
DeepCCS	[M-2H]-	212.747	30932474
DeepCCS	[M+Na]+	189.037	30932474
AllCCS	[M+H]+	187.2	32859911
AllCCS	[M+H-H2O]+	184.3	32859911
AllCCS	[M+NH4]+	189.8	32859911
AllCCS	[M+Na]+	190.6	32859911
AllCCS	[M-H]-	182.7	32859911
AllCCS	[M+Na-2H]-	184.2	32859911
AllCCS	[M+HCOO]-	186.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	11.59 minutes	32390414
Predicted by Siyang on May 30, 2022	25.521 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3169.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	771.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	290.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	408.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	604.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1114.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1014.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2372.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	663.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2075.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	762.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	565.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	625.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	635.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,6-Nonadecanedione	CCCCCCCCCCCCCC(=O)CC(=O)CCC	2660.5	Standard polar	33892256
4,6-Nonadecanedione	CCCCCCCCCCCCCC(=O)CC(=O)CCC	2129.0	Standard non polar	33892256
4,6-Nonadecanedione	CCCCCCCCCCCCCC(=O)CC(=O)CCC	2162.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,6-Nonadecanedione,1TMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C	2331.4	Semi standard non polar	33892256
4,6-Nonadecanedione,1TMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C	2278.7	Standard non polar	33892256
4,6-Nonadecanedione,1TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C	2316.0	Semi standard non polar	33892256
4,6-Nonadecanedione,1TMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C	2299.1	Standard non polar	33892256
4,6-Nonadecanedione,1TMS,isomer #3	CCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	2324.8	Semi standard non polar	33892256
4,6-Nonadecanedione,1TMS,isomer #3	CCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C	2324.7	Standard non polar	33892256
4,6-Nonadecanedione,1TMS,isomer #4	CCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C	2331.4	Semi standard non polar	33892256
4,6-Nonadecanedione,1TMS,isomer #4	CCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C	2281.7	Standard non polar	33892256
4,6-Nonadecanedione,2TMS,isomer #1	CCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2463.7	Semi standard non polar	33892256
4,6-Nonadecanedione,2TMS,isomer #1	CCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2428.0	Standard non polar	33892256
4,6-Nonadecanedione,2TMS,isomer #2	CCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2447.9	Semi standard non polar	33892256
4,6-Nonadecanedione,2TMS,isomer #2	CCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C	2429.7	Standard non polar	33892256
4,6-Nonadecanedione,2TMS,isomer #3	CCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2448.0	Semi standard non polar	33892256
4,6-Nonadecanedione,2TMS,isomer #3	CCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C)O[Si](C)(C)C	2397.8	Standard non polar	33892256
4,6-Nonadecanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C(C)(C)C	2587.9	Semi standard non polar	33892256
4,6-Nonadecanedione,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=CC(=O)CCC)O[Si](C)(C)C(C)(C)C	2448.4	Standard non polar	33892256
4,6-Nonadecanedione,1TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C(C)(C)C	2562.2	Semi standard non polar	33892256
4,6-Nonadecanedione,1TBDMS,isomer #2	CCCCCCCCCCCCC=C(CC(=O)CCC)O[Si](C)(C)C(C)(C)C	2443.9	Standard non polar	33892256
4,6-Nonadecanedione,1TBDMS,isomer #3	CCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2566.3	Semi standard non polar	33892256
4,6-Nonadecanedione,1TBDMS,isomer #3	CCC=C(CC(=O)CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C	2483.3	Standard non polar	33892256
4,6-Nonadecanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C(C)(C)C	2592.0	Semi standard non polar	33892256
4,6-Nonadecanedione,1TBDMS,isomer #4	CCCCCCCCCCCCCC(=O)C=C(CCC)O[Si](C)(C)C(C)(C)C	2447.8	Standard non polar	33892256
4,6-Nonadecanedione,2TBDMS,isomer #1	CCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2970.6	Semi standard non polar	33892256
4,6-Nonadecanedione,2TBDMS,isomer #1	CCC=C(C=C(CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2749.8	Standard non polar	33892256
4,6-Nonadecanedione,2TBDMS,isomer #2	CCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2912.8	Semi standard non polar	33892256
4,6-Nonadecanedione,2TBDMS,isomer #2	CCC=C(CC(=CCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2771.9	Standard non polar	33892256
4,6-Nonadecanedione,2TBDMS,isomer #3	CCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2952.1	Semi standard non polar	33892256
4,6-Nonadecanedione,2TBDMS,isomer #3	CCCCCCCCCCCCC=C(C=C(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2727.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Nonadecanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-6940000000-f1441b4b0cb2ed9b7102	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Nonadecanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Nonadecanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 10V, Positive-QTOF	splash10-0002-1190000000-fc64b9bc5d4f95909f95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 20V, Positive-QTOF	splash10-0h90-9440000000-c834fe9ce2133f4bc80b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 40V, Positive-QTOF	splash10-05fu-9300000000-1a5b4fabbf5b0d59ad24	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 10V, Negative-QTOF	splash10-0002-0090000000-1d094819efd3d9449795	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 20V, Negative-QTOF	splash10-002b-4290000000-3d6d1e1a54d1095c0622	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 40V, Negative-QTOF	splash10-0a5c-9220000000-c016daf1a3526099cb51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 10V, Positive-QTOF	splash10-002b-2090000000-e9d37a85688ae698cbb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 20V, Positive-QTOF	splash10-02be-9340000000-1429f8b3ae3a77e39d60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 40V, Positive-QTOF	splash10-0a4m-9000000000-7e0eb9a282d6e1728a3b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 10V, Negative-QTOF	splash10-0002-0090000000-c8d13c1aa70bcc5c5513	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 20V, Negative-QTOF	splash10-054t-9260000000-e467ab3c8c8bad5db935	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Nonadecanedione 40V, Negative-QTOF	splash10-0ap3-9110000000-e5de82231da8bf7859ce	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014267

KNApSAcK ID

Not Available

Chemspider ID

30777134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91713156

PDB ID

Not Available

ChEBI ID

171802

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4,6-Nonadecanedione (HMDB0035575)

MOL for HMDB0035575 (4,6-Nonadecanedione)

3D MOL for HMDB0035575 (4,6-Nonadecanedione)

3D SDF for HMDB0035575 (4,6-Nonadecanedione)

3D-SDF for HMDB0035575 (4,6-Nonadecanedione)

PDB for HMDB0035575 (4,6-Nonadecanedione)

3D PDB for HMDB0035575 (4,6-Nonadecanedione)

SMILES for HMDB0035575 (4,6-Nonadecanedione)

INCHI for HMDB0035575 (4,6-Nonadecanedione)

Structure for HMDB0035575 (4,6-Nonadecanedione)

3D Structure for HMDB0035575 (4,6-Nonadecanedione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra